[4-[(1R,2S)-1-cyano-2-hexylcyclopropyl]phenyl] 4-[4-[(2S)-2-propoxypropanoyl]oxyphenyl]benzoate

C35H39NO5 — CID 15733993

IUPAC[4-[(1R,2S)-1-cyano-2-hexylcyclopropyl]phenyl] 4-[4-[(2S)-2-propoxypropanoyl]oxyphenyl]benzoate
SMILESCCCCCC[C@H]1C[C@]1(C#N)c1ccc(OC(=O)c2ccc(-c3ccc(OC(=O)[C@H](C)OCCC)cc3)cc2)cc1
InChIInChI=1S/C35H39NO5/c1-4-6-7-8-9-30-23-35(30,24-36)29-16-20-32(21-17-29)41-34(38)28-12-10-26(11-13-28)27-14-18-31(19-15-27)40-33(37)25(3)39-22-5-2/h10-21,25,30H,4-9,22-23H2,1-3H3/t25-,30-,35-/m0/s1
InChIKeyYGOBBZUOZVIICX-NKOFKNPBSA-N
MW553.70 g/mol
LogP8.04
Rot. Bonds14

About [4-[(1R,2S)-1-cyano-2-hexylcyclopropyl]phenyl] 4-[4-[(2S)-2-propoxypropanoyl]oxyphenyl]benzoate

[4-[(1R,2S)-1-cyano-2-hexylcyclopropyl]phenyl] 4-[4-[(2S)-2-propoxypropanoyl]oxyphenyl]benzoate (PubChem CID 15733993) has the molecular formula C35H39NO5 and a molecular weight of 553.70 g/mol. Its IUPAC name is [4-[(1R,2S)-1-cyano-2-hexylcyclopropyl]phenyl] 4-[4-[(2S)-2-propoxypropanoyl]oxyphenyl]benzoate.

Molecular Properties

Compound Name[4-[(1R,2S)-1-cyano-2-hexylcyclopropyl]phenyl] 4-[4-[(2S)-2-propoxypropanoyl]oxyphenyl]benzoate
PubChem CID15733993
Molecular FormulaC35H39NO5
Molecular Weight553.70 g/mol
Exact Mass553.28
IUPAC Name[4-[(1R,2S)-1-cyano-2-hexylcyclopropyl]phenyl] 4-[4-[(2S)-2-propoxypropanoyl]oxyphenyl]benzoate
SMILESCCCCCC[C@H]1C[C@]1(C#N)c1ccc(OC(=O)c2ccc(-c3ccc(OC(=O)[C@H](C)OCCC)cc3)cc2)cc1
InChIInChI=1S/C35H39NO5/c1-4-6-7-8-9-30-23-35(30,24-36)29-16-20-32(21-17-29)41-34(38)28-12-10-26(11-13-28)27-14-18-31(19-15-27)40-33(37)25(3)39-22-5-2/h10-21,25,30H,4-9,22-23H2,1-3H3/t25-,30-,35-/m0/s1
InChIKeyYGOBBZUOZVIICX-NKOFKNPBSA-N
XLogP8.04
TPSA85.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.70
LogP ≤ 58.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-[(1R,2S)-1-cyano-2-hexylcyclopropyl]phenyl] 4-[4-[(2S)-2-propoxypropanoyl]oxyphenyl]benzoate with MolForge

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Related Compounds

[4-[(2S)-2-propoxypropanoyl]oxyphenyl] 4-[(1R,2S)-1-cyano-2-hexylcyclopropyl]benzoate
CID 139607521
[4-[(1S,2S)-1-cyano-2-hexylcyclopropyl]phenyl] 4-(4-octoxyphenyl)benzoate
CID 15733987
4-O-[(2S)-octan-2-yl] 1-O-[4-[4-[(2S)-2-propoxypropanoyl]oxyphenyl]phenyl] benzene-1,4-dicarboxylate
CID 14793532
[4-[(1S,2R)-1-cyano-2-(2-trimethylsilylethyl)cyclopropyl]phenyl] 4-octoxybenzoate
CID 139605421
cis-(1R,2S)-2-hexyl-1-[4-(4-methoxyphenyl)phenyl]cyclopropane-1-carbonitrile
CID 15733998
[4-(2-methyloctanoyl)phenyl] 4-[4-(2-octoxypropanoyloxy)phenyl]benzoate
CID 101100656
(4-decoxy-3-fluorophenyl) 4-[4-[(2S)-2-propoxypropanoyl]oxyphenyl]benzoate
CID 139721949
1-O-[(2S)-2-methylbutyl] 4-O-[4-[4-[(2S)-2-propoxypropanoyl]oxyphenyl]phenyl] benzene-1,4-dicarboxylate
CID 14645456
[4-[4-(2-propoxypropanoyloxy)phenyl]phenyl] 4-decoxy-3-fluorobenzoate
CID 20805391
[4-(4-dodecoxycarbonylphenoxy)carbonylphenyl] 3-[4-[4-[(2S)-2-dodecoxypropanoyl]oxybenzoyl]oxyphenyl]benzoate
CID 102334609
[4-(4-octoxyphenyl)phenyl] 4-cyanobenzoate
CID 86118969
(4-octoxyphenyl) 4-[4-(2-decoxypropanoyloxy)benzoyl]oxy-3-methoxybenzoate
CID 102036430

Frequently Asked Questions

What is the IUPAC name of [4-[(1R,2S)-1-cyano-2-hexylcyclopropyl]phenyl] 4-[4-[(2S)-2-propoxypropanoyl]oxyphenyl]benzoate?
The IUPAC name of [4-[(1R,2S)-1-cyano-2-hexylcyclopropyl]phenyl] 4-[4-[(2S)-2-propoxypropanoyl]oxyphenyl]benzoate (CID 15733993) is [4-[(1R,2S)-1-cyano-2-hexylcyclopropyl]phenyl] 4-[4-[(2S)-2-propoxypropanoyl]oxyphenyl]benzoate.
What is the SMILES notation for [4-[(1R,2S)-1-cyano-2-hexylcyclopropyl]phenyl] 4-[4-[(2S)-2-propoxypropanoyl]oxyphenyl]benzoate?
The canonical SMILES for [4-[(1R,2S)-1-cyano-2-hexylcyclopropyl]phenyl] 4-[4-[(2S)-2-propoxypropanoyl]oxyphenyl]benzoate is CCCCCC[C@H]1C[C@]1(C#N)c1ccc(OC(=O)c2ccc(-c3ccc(OC(=O)[C@H](C)OCCC)cc3)cc2)cc1.
What is the InChIKey of [4-[(1R,2S)-1-cyano-2-hexylcyclopropyl]phenyl] 4-[4-[(2S)-2-propoxypropanoyl]oxyphenyl]benzoate?
The InChIKey is YGOBBZUOZVIICX-NKOFKNPBSA-N. The full InChI is InChI=1S/C35H39NO5/c1-4-6-7-8-9-30-23-35(30,24-36)29-16-20-32(21-17-29)41-34(38)28-12-10-26(11-13-28)27-14-18-31(19-15-27)40-33(37)25(3)39-22-5-2/h10-21,25,30H,4-9,22-23H2,1-3H3/t25-,30-,35-/m0/s1.
What are the key properties of [4-[(1R,2S)-1-cyano-2-hexylcyclopropyl]phenyl] 4-[4-[(2S)-2-propoxypropanoyl]oxyphenyl]benzoate?
[4-[(1R,2S)-1-cyano-2-hexylcyclopropyl]phenyl] 4-[4-[(2S)-2-propoxypropanoyl]oxyphenyl]benzoate has a molecular weight of 553.70 g/mol, XLogP of 8.04, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1R,2S)-1-cyano-2-hexylcyclopropyl]phenyl] 4-[4-[(2S)-2-propoxypropanoyl]oxyphenyl]benzoate is sourced from PubChem (CID 15733993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).